(2,1,3-benzoxadiazol-4-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 679058
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: c12c(CN(Cc3ccncc3)CC3CCN(C4CCN(CC4)C)CC3)cccc1non2
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1cccc2c1non2)Cc1ccncc1
• InChI: InChI=1S/C25H34N6O/c1-29-13-9-23(10-14-29)31-15-7-21(8-16-31)18-30(17-20-5-11-26-12-6-20)19-22-3-2-4-24-25(22)28-32-27-24/h2-6,11-12,21,23H,7-10,13-19H2,1H3
• InChIKey: YZIYEDDIVNSTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.9001274
• LogD (pH = 7.4): -2.1013792
• Log P: 2.2856789
• 摩尔折射率: 128.8534 cm^3
• 极化性: 50.589294 Å^3
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.56
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 7